1-[3-氨基-5-(4-氯苯基)-2-噻吩基]乙烷-1-酮 | 175137-02-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-[3-氨基-5-(4-氯苯基)-2-噻吩基]乙烷-1-酮
• 英文名称: 2-acetyl-3-amino-5-(4-chlorophenyl)thiophene
• 英文别名: 1-[3-Amino-5-(4-chlorophenyl)-2-thienyl]ethan-1-one；1-[3-amino-5-(4-chlorophenyl)thiophen-2-yl]ethanone
• CAS: 175137-02-7
• 化学式: C₁₂H₁₀ClNOS
• mdl: MFCD00068162
• 分子量: 251.737
• InChiKey: DLQVOIFYJQATMI-UHFFFAOYSA-N

物化性质

• 熔点：
  138 °C
• 沸点：
  475.5±45.0 °C(Predicted)
• 密度：
  1.325±0.06 g/cm3(Predicted)
• 溶解度：
  1.8 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.083
• 拓扑面积：
  71.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

SDS

Name:	1-[3-Amino-5-(4-chlorophenyl)-2-thienyl]ethan-1-one 97% Material Safety Data Sheet
Synonym:	2-Acetyl-3-amino-5-(4-chlorophenyl)thiophen
CAS:	175137-02-7

Section 1 - Chemical Product MSDS Name:1-[3-Amino-5-(4-chlorophenyl)-2-thienyl]ethan-1-one 97% Material Safety Data Sheet
Synonym:2-Acetyl-3-amino-5-(4-chlorophenyl)thiophen

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175137-02-7	1-[3-Amino-5-(4-chlorophenyl)-2-thieny	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 175137-02-7: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 138 - 140 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H10ClNOS
Molecular Weight: 252

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acid chlorides.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 175137-02-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-[3-Amino-5-(4-chlorophenyl)-2-thienyl]ethan-1-one - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 175137-02-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175137-02-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175137-02-7 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-硝基邻苯二甲酸酐 、 1-[3-氨基-5-(4-氯苯基)-2-噻吩基]乙烷-1-酮 在 三乙胺 作用下， 以 xylene 为溶剂， 反应 6.0h， 以55%的产率得到2-(4'-chlorophenyl)-9-nitrothieno[2',3':5,6]pyrido[2,1-a]isoindole-5,11-dione
  参考文献：
  名称：

  Alkhathlan, Hamad Z., Heterocycles, 1997, vol. 45, # 1, p. 45 - 56

  摘要：

  DOI：

文献信息

• Phenylalanine derivatives
  申请人：Celltech Therapeutics Limited

  公开号：US06348463B1

  公开（公告）日：2002-02-19

  Phenylalanine derivatives of formula (1) are described: in which: Ar1 is an aromatic or heteroaromatic group; L1 is a linker atom or group; R is a carboxylic acid or a derivative thereof; Ar2 is an optionally substituted aromatic or heteroaromatic group; and the salts, solvates, hydrates and N-oxides thereof. The compounds are able to inhibit the binding of &agr;4 integrins to their ligands and are of use in the prophylaxis and treatment of immune or inflammatory disorders.

  公式（1）的苯丙氨酸衍生物如下所述： 其中： Ar1是芳香族或杂环芳基； L1是连接原子或基团； R是羧酸或其衍生物； Ar2是可选择取代的芳香族或杂环芳基； 以及它们的盐、溶剂合物、水合物和N-氧化物。 这些化合物能够抑制α4整合素与其配体的结合，并可用于预防和治疗免疫或炎症性疾病。
• Heteroaryl-beta-alanine derivatives as alpha 4 integrin inhibitors
  申请人：——

  公开号：US20020086882A1

  公开（公告）日：2002-07-04

  Disclosed are a series of heteroaryl-&bgr;-alanine derivatives, compositions containing them, processes for their preparation and their use in medicine.

  揭示了一系列杂环芳基-β-丙氨酸衍生物，包含它们的组合物，其制备方法以及在医学中的应用。
• Phenylalanine derivatives as alpha 4 integrin inhibitors
  申请人：——

  公开号：US20020055509A1

  公开（公告）日：2002-05-09

  Disclosed are a series of phenylalanine derivatives, to compositions containing them, to processes for their preparation, and to their use in medicine.

  本发明涉及一系列苯丙氨酸衍生物，涉及含有它们的组合物，涉及它们的制备过程以及它们在医学中的使用。
• US6348463B1
  申请人：——

  公开号：US6348463B1

  公开（公告）日：2002-02-19
• US6677339B2
  申请人：——

  公开号：US6677339B2

  公开（公告）日：2004-01-13